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GPCR

Name	Adenosine receptor A1
Species	Homo sapiens (Human)
Gene	ADORA1
Synonym	RDC7 A1 receptor A1-AR A1R adenosine receptor A1
Disease	Cardiac arrhythmias Hypertension Cardiac disease Cognitive disorders Diabetes Fatigue; Orthostatic hypotension Glaucoma Heart failure Autoimmune diabetes Atrial fibrillation; Cardiac arrhythmias Atrial fibrillation Sepsis Renal failure Parkinson's disease Neuropathic pain Acute and chronic heart failure Multiple scierosis Hypertriglyceridemia Allergy Asthma Hyperlipidaemia [ Show all ]
Length	326
Amino acid sequence	MPPSISAFQAAYIGIEVLIALVSVPGNVLVIWAVKVNQALRDATFCFIVSLAVADVAVGALVIPLAILINIGPQTYFHTCLMVACPVLILTQSSILALLAIAVDRYLRVKIPLRYKMVVTPRRAAVAIAGCWILSFVVGLTPMFGWNNLSAVERAWAANGSMGEPVIKCEFEKVISMEYMVYFNFFVWVLPPLLLMVLIYLEVFYLIRKQLNKKVSASSGDPQKYYGKELKIAKSLALILFLFALSWLPLHILNCITLFCPSCHKPSILTYIAIFLTHGNSAMNPIVYAFRIQKFRVTFLKIWNDHFRCQPAPPIDEDLPEERPDD
UniProt	P30542
Protein Data Bank	6d9h, 5n2s
GPCR-HGmod model	P30542
3D structure model	This structure is from PDB ID 6d9h.
BioLiP	BL0385576, BL0417675
Therapeutic Target Database	T88714, T92072
ChEMBL	CHEMBL226
IUPHAR	18
DrugBank	BE0000013

Ligand

Name	NECA
Molecular formula	C12H16N6O4
IUPAC name	(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Molecular weight	308.298
Hydrogen bond acceptor	8
Hydrogen bond donor	4
XlogP	-0.7
Synonyms	(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 5''-N-Ethylcarboxamidoadenosine; D-NECA; NECAMolecular Formula: C12H16N6O4 74992-42-0 Adenosine-5-(N-ethylcarboxamide) CS-8131 MFCD00069195 NCGC00025260-03 SCHEMBL16585523 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-?-D-ribofuranuronamide 5'-Ethylcarboxamido-adenosine AC-27392 BDBM21220 GTPL377 MolPort-023-276-191 NEC [3H]adenosine-5'-(N-ethylcarboxamide) 110282-65-0 5 inverted exclamation marka-(N-Ethylcarboxamido)adenosine 5'-N-ETHYLCARBOXAMIDO-ADENOSINE Adenosine, N6-Ethyl-carboxamido HY-103173 N-Ethylcarboxamidoadenosine REGID_for_CID_448222 (2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide 2ydv 5'-(N-Ethylcarboxamido)adenosine, powder 78647-50-4 AKOS024456749 D0K8ZZ MLS000069759 NCGC00025260-04 SMR000058759 1-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide 5'-ethylcarboxamidoadenosine AC1L9LQM beta-D-Ribofuranuronamide, 1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- GTPL425 N-ETHYL-5'-CARBOXAMIDO ADENOSINE [3H]NECA (2S,3S,4R)-5-(6-Aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide 1qy5 5 inverted exclamation marka-N-ethylcarboxamidoadenosine 5'-N-Ethylcarboxamidoadenosine Adenosine-5'-(N-ethylcarboxamide) CHEMBL464859 JADDQZYHOWSFJD-FLNNQWSLSA-N NCGC00025260-02 SC-97607 (2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide 35920-39-9 5'-Ethylcarboxamido Adenosine 84272-21-9 b-D-Ribofuranuronamide,1-(6-amino-9H-purin-9-yl)-1-deoxy-N-ethyl- D0W1XA MLS002153347 NCGC00025260-05 ZINC3995401 100111-00-0 5 inverted exclamation mark -Ethylcarboxamido Adenosine 5'-N(Sup 6)-Ethylcarboxamidoadenosine Adenosine analog, 3 CHEBI:73284 HMS2234O07 N-ethyl-5'-carboxamidoadenosine Opera_ID_470 [ Show all ]
Inchi Key	JADDQZYHOWSFJD-FLNNQWSLSA-N
Inchi ID	InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1
PubChem CID	448222
ChEMBL	CHEMBL464859
IUPHAR	377, 425
BindingDB	21220
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Experimental Data

Parameter	Value	Reference	Database source
Activity	-73.4 %	PMID26756468	ChEMBL
Activity	73.0 %	MedChemComm, (2012) 3:3:333	ChEMBL
Activity	177.0 %	MedChemComm, (2012) 3:3:333	ChEMBL
Affinity constant	0.1 uM	PMID6279840	ChEMBL
EC50	0.3631 nM	PMID17249651	ChEMBL
EC50	1.259 nM	MedChemComm, (2014) 5:2:192	ChEMBL
EC50	10.2 nM	PMID21858244	BindingDB,ChEMBL
EC50	30.0 nM	PMID20031406	BindingDB,ChEMBL
EC50	31.62 nM	Med Chem Res, (2004) 13:1:88	ChEMBL
EC50	59.0 nM	PMID9871584	BindingDB,ChEMBL
EC50	1000.0 nM	PMID26756468	BindingDB,ChEMBL
EC50	1479.11 nM	MedChemComm, (2012) 3:3:333	ChEMBL
Efficacy	100.0 %	PMID22486652	ChEMBL
IC50	0.2089 nM	PMID26756468	ChEMBL
IC50	0.20893 nM	PMID26756468	BindingDB
IC50	0.7943 nM	MedChemComm, (2012) 3:3:333	ChEMBL
Inhibition	83.3 %	PMID17249651	ChEMBL
Inhibition	98.0 %	PMID17249651	ChEMBL
Inhibition	100.0 %	PMID21858244, PMID22921089	ChEMBL
Inhibition	105.0 %	MedChemComm, (2012) 3:3:333	ChEMBL
Kd	8.6 nM	PMID15771445	BindingDB,ChEMBL
Kd	575.0 nM	PMID17249651	BindingDB
Kd	575.44 nM	PMID17249651	ChEMBL
KD hydro	0.25 mM	PMID15771445	ChEMBL
Ki	<200.0 nM	PMID11714602	BindingDB,ChEMBL
Ki	1.04 nM	PMID16487705	BindingDB,ChEMBL
Ki	3.0 nM	PMID22486652	BindingDB,ChEMBL
Ki	5.0 nM	PMID15267242	BindingDB,ChEMBL
Ki	6.30957 - 5011.87 nM	PMID7798201, PMID9920910, PMID8300561, PMID15476669, PMID14662005	IUPHAR
Ki	6.8 nM	PMID27933810, PMID15734651, PMID22921089, PMID17378544	BindingDB,ChEMBL
Ki	7.8 nM	PMID18637670	BindingDB,ChEMBL
Ki	8.6 nM	PMID25780876	BindingDB
Ki	8.62 nM	PMID25780876	ChEMBL
Ki	12.0 nM	PMID12672250, PMID15239649	BindingDB,ChEMBL
Ki	13.6 nM	PMID24900277, PMID23245803, PMID10212124	BindingDB,ChEMBL
Ki	14.0 nM	PMID17927167, PMID20408530, PMID23245803, PMID10212124, PMID10494877, PMID24077183, PMID24164628, PMID22257095, PMID11459663, PMID16366607, PMID18269230	BindingDB,ChEMBL
Ki	18.2 nM	PMID17306548, PMID15481989	BindingDB,ChEMBL
Ki	18.3 nM	PMID17228880	BindingDB,ChEMBL
Ki	1122.02 nM	MedChemComm, (2012) 3:3:333	ChEMBL
pKA	4.4 -	PMID26756468	ChEMBL
Ratio	3.2 -	PMID17249651	ChEMBL
Relative potency	0.2 -	PMID12672250	ChEMBL